MMsINC Database Search


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MMsINC code: MMs00798632

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1c(nnc1-c1cc(NC(=O)C)ccc1)-c1cc(ccc1)C

InChI:

InChI=1/C17H15N3O2/c1-11-5-3-6-13(9-11)16-19-20-17(22-16)14-7-4-8-15(10-14)18-12(2)21/h3-10H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6307 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -6.72094	SlogP: 3.67042	Reactive groups: 0

Topological Properties
Globularity: 0.00636629	Sterimol/B1: 2.19864	Sterimol/B2: 2.48717	Sterimol/B3: 2.78631
Sterimol/B4: 7.29066	Sterimol/L: 17.6797

Surface and Volume Properties
Accessible surface: 561.441	Positive charged surface: 311.166	Negative charged surface: 250.276	Volume: 282.625
Hydrophobic surface: 446.531	Hydrophilic surface: 114.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.